tert-butyl 4-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]piperazine-1-carboxylate CAS Name: 4-[[(6-nitro-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]piperazine-1-carboxylate Traditional Name: 4-[(6-nitro-1,3-benzothiazol-2-yl)thiocarbamoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C17H21N5O4S2 MolecularWeight: 423.50974

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H21N5O4S2/c1-17(2,3)26-16(23)21-8-6-20(7-9-21)15(27)19-14-18-12-5-4-11(22(24)25)10-13(12)28-14/h4-5,10H,6-9H2,1-3H3,(H,18,19,27)